@MOLECULE 90478911 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.9282 -3.0205 -1.5984 O.3 1 noname -0.3327 2 O2 3.5403 -1.2967 -3.0983 O.3 1 noname -0.3436 3 O3 -2.1475 -3.3574 -0.3356 O.3 1 noname -0.3926 4 O4 2.3046 -5.5653 -2.6684 O.2 1 noname -0.2770 5 O5 1.7257 -4.7591 -5.5881 O.3 1 noname -0.3883 6 O6 -1.6121 2.3056 4.4437 O.2 1 noname -0.3011 7 C1 0.5215 -2.9379 -2.1956 C.3 1 noname 0.0122 8 C2 0.5712 -1.3817 -2.0340 C.3 1 noname -0.0268 9 C3 -0.6476 -0.7355 -1.2935 C.3 1 noname -0.0311 10 C4 -0.6962 -1.3414 0.1659 C.3 1 noname -0.0029 11 C5 2.0162 -3.1395 -2.7072 C.3 1 noname 0.1636 12 C6 1.1563 -0.8943 -3.3868 C.3 1 noname -0.0195 13 C7 2.3298 -1.8862 -3.5820 C.3 1 noname 0.0982 14 C8 0.1956 -3.6363 -0.8332 C.3 1 noname -0.0177 15 C9 -0.8552 -2.9223 0.0812 C.3 1 noname 0.0587 16 C10 -1.6116 -0.5163 1.1821 C.3 1 noname -0.0049 17 C11 -0.3988 0.7958 -1.2820 C.3 1 noname -0.0434 18 C12 -0.6112 -3.4523 -3.1799 C.3 1 noname -0.0560 19 C13 -1.2547 1.5786 -0.2813 C.3 1 noname -0.0218 20 C14 -1.3795 0.9743 1.0594 C.2 1 noname -0.0321 21 C15 -1.3673 -1.0298 2.6580 C.3 1 noname -0.0365 22 C16 2.3921 -4.5184 -3.3457 C.2 1 noname 0.1763 23 C17 3.9099 -2.0157 -1.9154 C.3 1 noname 0.1645 24 C18 -3.1094 -0.7716 0.9058 C.3 1 noname -0.0555 25 C19 -1.8000 -0.0608 3.7996 C.3 1 noname 0.0110 26 C20 -1.4471 1.7913 2.1417 C.2 1 noname 0.0236 27 C21 -0.7222 3.0200 -0.5061 C.3 1 noname -0.0587 28 C22 2.8449 -4.5816 -4.7323 C.3 1 noname 0.1049 29 C23 5.2709 -2.6815 -2.1276 C.3 1 noname -0.0107 30 C24 4.1072 -1.0589 -0.7379 C.3 1 noname -0.0107 31 C25 -1.6153 1.4510 3.5315 C.2 1 noname 0.0938 32 H1 1.3773 -1.1373 -1.3355 H 1 noname 0.0313 33 H2 -1.5901 -0.9234 -1.8205 H 1 noname 0.0310 34 H3 0.3086 -1.2233 0.6114 H 1 noname 0.0341 35 H4 0.4195 -1.0433 -4.1761 H 1 noname 0.0297 36 H5 1.4612 0.1522 -3.3825 H 1 noname 0.0297 37 H6 2.4297 -2.0866 -4.6443 H 1 noname 0.0640 38 H7 -0.1212 -4.6628 -1.0178 H 1 noname 0.0300 39 H8 1.1283 -3.6164 -0.2694 H 1 noname 0.0300 40 H9 -0.6788 -3.3644 1.0583 H 1 noname 0.0603 41 H10 -0.5533 1.1965 -2.2839 H 1 noname 0.0275 42 H11 0.6340 0.9282 -0.9595 H 1 noname 0.0275 43 H12 -0.5774 -4.5403 -3.2358 H 1 noname 0.0237 44 H13 -1.5862 -3.1377 -2.8077 H 1 noname 0.0237 45 H14 -0.4484 -3.0322 -4.1724 H 1 noname 0.0237 46 H15 -2.2643 1.5943 -0.6658 H 1 noname 0.0346 47 H16 -1.8587 -1.9932 2.7935 H 1 noname 0.0280 48 H17 -0.2862 -1.1284 2.7555 H 1 noname 0.0280 49 H18 -3.7117 -0.1987 1.6109 H 1 noname 0.0239 50 H19 -3.3490 -0.4627 -0.1116 H 1 noname 0.0239 51 H20 -3.3246 -1.8337 1.0233 H 1 noname 0.0239 52 H21 -2.1691 -4.3367 -0.3638 H 1 noname 0.2104 53 H22 -2.8374 -0.2578 4.0697 H 1 noname 0.0350 54 H23 -1.2864 -0.3182 4.7259 H 1 noname 0.0350 55 H24 -1.3698 2.7591 1.9482 H 1 noname 0.0659 56 H25 -1.2498 3.7092 0.1533 H 1 noname 0.0236 57 H26 -0.8881 3.3110 -1.5434 H 1 noname 0.0236 58 H27 0.3448 3.0516 -0.2860 H 1 noname 0.0236 59 H28 3.3560 -3.6541 -4.9903 H 1 noname 0.0647 60 H29 3.5308 -5.4201 -4.8526 H 1 noname 0.0647 61 H30 6.0140 -1.9210 -2.3675 H 1 noname 0.0285 62 H31 5.2025 -3.3946 -2.9492 H 1 noname 0.0285 63 H32 5.5660 -3.2034 -1.2173 H 1 noname 0.0285 64 H33 4.8530 -0.3087 -1.0004 H 1 noname 0.0285 65 H34 3.1623 -0.5668 -0.5074 H 1 noname 0.0285 66 H35 4.4467 -1.6197 0.1330 H 1 noname 0.0285 67 H36 2.0296 -4.8016 -6.5188 H 1 noname 0.2106 @BOND 1 1 11 1 2 1 23 1 3 2 13 1 4 2 23 1 5 15 3 1 6 3 52 1 7 4 22 2 8 5 28 1 9 5 67 1 10 6 31 2 11 7 8 1 12 7 11 1 13 7 14 1 14 7 18 1 15 8 9 1 16 8 12 1 17 8 32 1 18 9 10 1 19 9 17 1 20 9 33 1 21 10 15 1 22 10 16 1 23 10 34 1 24 11 13 1 25 11 22 1 26 12 13 1 27 12 35 1 28 12 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 40 1 34 16 20 1 35 16 21 1 36 16 24 1 37 17 19 1 38 17 41 1 39 17 42 1 40 18 43 1 41 18 44 1 42 18 45 1 43 19 20 1 44 19 27 1 45 19 46 1 46 20 26 2 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 1 51 23 29 1 52 23 30 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 31 1 57 25 53 1 58 25 54 1 59 26 31 1 60 26 55 1 61 27 56 1 62 27 57 1 63 27 58 1 64 28 59 1 65 28 60 1 66 29 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 30 66 1 @SUBSTRUCTURE 1 noname 1